============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 16 1.000 36.304 10.640 -8.555 -99.200 -91.000 TYR 17 0.840 35.311 11.948 -17.321 -99.200 -91.000 HIS 21 0.900 27.594 24.308 -18.779 -99.200 -91.000 PHE 41 1.000 39.118 8.124 -16.476 -99.200 -91.000 HIS 50 0.900 52.646 9.239 -15.525 -99.200 -91.000 HIS 55 0.900 46.632 19.931 -11.083 -99.200 -91.000 TYR 71 0.840 35.127 24.690 -13.332 -99.200 -91.000 TYR 77 0.840 39.306 31.319 -28.034 -99.200 -91.000 TRP 87 1.040 47.693 19.034 -16.314 -99.200 -91.000 TRP6 87 1.020 49.858 19.923 -15.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lazB1 SER -2 HA -0.00 0.01 0.10 -0.75 4.49 3.85 3lazB1 SER -2 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 3lazB1 SER -2 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.82 3lazB1 ASN -1 H -0.00 0.16 0.08 -0.55 8.53 8.22 3lazB1 ASN -1 HA -0.00 0.06 0.47 -0.75 4.76 4.53 3lazB1 ASN -1 HB2 -0.00 -0.12 0.14 -0.04 2.88 2.86 3lazB1 ASN -1 HB3 -0.00 0.00 0.11 -0.04 2.79 2.86 3lazB1 ASN -1 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 3lazB1 ASN -1 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.74 3lazB1 ALA 0 H -0.00 0.07 0.10 -0.55 8.40 8.02 3lazB1 ALA 0 HA -0.00 0.09 0.13 -0.75 4.34 3.81 3lazB1 ALA 0 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 3lazB1 ALA 2 HA -0.00 -0.07 0.30 -0.75 4.34 3.82 3lazB1 ALA 2 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 3lazB1 ASN 3 H -0.00 0.43 -0.11 -0.55 8.53 8.30 3lazB1 ASN 3 HA -0.00 0.11 0.55 -0.75 4.76 4.66 3lazB1 ASN 3 HB2 -0.00 0.11 0.07 -0.04 2.88 3.01 3lazB1 ASN 3 HB3 -0.00 -0.09 0.14 -0.04 2.79 2.80 3lazB1 ASN 3 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 3lazB1 ASN 3 HD22 -0.00 -0.06 0.00 -0.04 7.74 7.64 3lazB1 ILE 4 H -0.00 0.10 -0.32 -0.55 8.25 7.48 3lazB1 ILE 4 HA -0.00 0.03 0.56 -0.75 4.18 4.02 3lazB1 ILE 4 HB -0.00 0.01 -0.04 -0.04 1.89 1.82 3lazB1 ILE 4 HG12 -0.00 -0.01 -0.01 -0.04 1.49 1.43 3lazB1 ILE 4 HG13 -0.00 0.10 -0.07 -0.04 1.21 1.19 3lazB1 ILE 4 HG23 -0.00 -0.03 -0.22 -0.04 0.93 0.64 3lazB1 ILE 4 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 3lazB1 LYS 5 H -0.00 0.18 0.18 -0.55 8.42 8.22 3lazB1 LYS 5 HA -0.00 0.17 0.67 -0.75 4.32 4.41 3lazB1 LYS 5 HB2 -0.00 -0.01 -0.00 -0.04 1.87 1.82 3lazB1 LYS 5 HB3 -0.00 0.11 -0.03 -0.04 1.79 1.82 3lazB1 LYS 5 HG2 -0.00 0.04 0.05 -0.04 1.46 1.51 3lazB1 LYS 5 HG3 -0.00 -0.05 -0.00 -0.04 1.46 1.36 3lazB1 LYS 5 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 3lazB1 LYS 5 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 3lazB1 LYS 5 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3lazB1 LYS 5 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 3lazB1 ILE 6 H -0.00 0.22 0.07 -0.55 8.25 7.99 3lazB1 ILE 6 HA -0.00 0.15 0.91 -0.75 4.18 4.48 3lazB1 ILE 6 HB -0.00 -0.00 0.10 -0.04 1.89 1.94 3lazB1 ILE 6 HG12 -0.00 0.05 -0.15 -0.04 1.49 1.34 3lazB1 ILE 6 HG13 -0.00 -0.03 -0.22 -0.04 1.21 0.91 3lazB1 ILE 6 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 3lazB1 ILE 6 HD13 -0.00 0.00 -0.06 -0.04 0.88 0.78 3lazB1 ARG 7 H -0.00 0.23 0.12 -0.55 8.46 8.25 3lazB1 ARG 7 HA -0.00 0.16 0.95 -0.75 4.34 4.69 3lazB1 ARG 7 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 3lazB1 ARG 7 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.81 3lazB1 ARG 7 HG2 -0.00 -0.02 -0.28 -0.04 1.67 1.32 3lazB1 ARG 7 HG3 -0.00 0.00 -0.07 -0.04 1.67 1.56 3lazB1 ARG 7 HD2 -0.00 0.14 -0.21 -0.04 3.22 3.10 3lazB1 ARG 7 HD3 -0.00 -0.01 -0.17 -0.04 3.22 3.00 3lazB1 GLN 8 H -0.01 0.16 0.14 -0.55 8.47 8.21 3lazB1 GLN 8 HA -0.01 0.07 0.62 -0.75 4.36 4.29 3lazB1 GLN 8 HB2 -0.01 0.03 0.09 -0.04 2.15 2.23 3lazB1 GLN 8 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 3lazB1 GLN 8 HG2 -0.00 -0.01 -0.07 -0.04 2.40 2.28 3lazB1 GLN 8 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.23 3lazB1 GLN 8 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3lazB1 GLN 8 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 3lazB1 GLU 9 H -0.01 0.06 0.14 -0.55 8.60 8.25 3lazB1 GLU 9 HA -0.01 0.05 0.38 -0.75 4.29 3.96 3lazB1 GLU 9 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 3lazB1 GLU 9 HB3 -0.01 0.00 0.13 -0.04 1.99 2.07 3lazB1 GLU 9 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.27 3lazB1 GLU 9 HG3 -0.02 0.04 -0.37 -0.04 2.34 1.94 3lazB1 THR 10 H -0.01 0.08 0.13 -0.55 8.28 7.94 3lazB1 THR 10 HA -0.00 0.21 0.50 -0.75 4.39 4.34 3lazB1 THR 10 HB -0.00 -0.08 0.16 -0.04 4.32 4.36 3lazB1 THR 10 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 3lazB1 PRO 11 HA -0.01 -0.05 0.44 -0.51 4.44 4.31 3lazB1 PRO 11 HB2 0.04 0.13 -0.02 -0.04 2.28 2.38 3lazB1 PRO 11 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 3lazB1 PRO 11 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 3lazB1 PRO 11 HG3 0.00 0.03 0.10 -0.04 2.03 2.11 3lazB1 PRO 11 HD2 -0.00 0.05 0.25 -0.04 3.68 3.93 3lazB1 PRO 11 HD3 -0.01 0.29 0.29 -0.04 3.65 4.17 3lazB1 THR 12 H 0.02 0.00 0.26 -0.55 8.28 8.01 3lazB1 THR 12 HA 0.09 0.29 0.98 -0.75 4.39 5.00 3lazB1 THR 12 HB 0.06 -0.13 0.10 -0.04 4.32 4.31 3lazB1 THR 12 HG23 0.03 0.05 -0.03 -0.04 1.22 1.23 3lazB1 ALA 13 H 0.04 -0.03 0.19 -0.55 8.40 8.05 3lazB1 ALA 13 HA 0.05 0.24 0.74 -0.75 4.34 4.62 3lazB1 ALA 13 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 3lazB1 PHE 14 H -0.16 0.61 0.41 -0.55 8.34 8.64 3lazB1 PHE 14 HA 0.34 0.06 0.45 -0.75 4.62 4.72 3lazB1 PHE 14 HB2 0.01 0.02 0.09 -0.04 3.15 3.23 3lazB1 PHE 14 HB3 0.06 0.15 -0.16 -0.04 3.06 3.07 3lazB1 PHE 14 HD2 0.04 0.15 -0.37 -0.04 7.28 7.05 3lazB1 PHE 14 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 3lazB1 PHE 14 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.19 3lazB1 TYR 15 H -0.09 0.19 0.16 -0.55 8.29 8.01 3lazB1 TYR 15 HA -0.04 0.34 1.02 -0.75 4.56 5.13 3lazB1 TYR 15 HB2 -0.11 0.02 -0.14 -0.04 3.06 2.79 3lazB1 TYR 15 HB3 -0.36 -0.04 -0.15 -0.04 2.98 2.39 3lazB1 TYR 15 HD2 -0.57 -0.04 -0.37 -0.04 7.15 6.13 3lazB1 TYR 15 HE2 -0.06 0.01 -0.11 -0.04 6.85 6.65 3lazB1 ILE 16 H 0.24 0.64 0.24 -0.55 8.25 8.81 3lazB1 ILE 16 HA 0.18 0.19 0.92 -0.75 4.18 4.72 3lazB1 ILE 16 HB 0.16 -0.08 0.16 -0.04 1.89 2.10 3lazB1 ILE 16 HG12 0.27 0.11 -0.28 -0.04 1.49 1.56 3lazB1 ILE 16 HG13 0.31 0.03 -0.23 -0.04 1.21 1.28 3lazB1 ILE 16 HG23 0.10 -0.00 -0.17 -0.04 0.93 0.82 3lazB1 ILE 16 HD13 0.20 -0.00 -0.07 -0.04 0.88 0.97 3lazB1 LYS 17 H 0.20 0.26 0.02 -0.55 8.42 8.35 3lazB1 LYS 17 HA 0.12 0.11 0.84 -0.75 4.32 4.64 3lazB1 LYS 17 HB2 0.25 -0.01 -0.01 -0.04 1.87 2.07 3lazB1 LYS 17 HB3 0.14 0.01 0.11 -0.04 1.79 2.01 3lazB1 LYS 17 HG2 0.09 0.06 -0.15 -0.04 1.46 1.41 3lazB1 LYS 17 HG3 0.05 0.05 -0.04 -0.04 1.46 1.48 3lazB1 LYS 17 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 3lazB1 LYS 17 HD3 0.09 -0.07 -0.06 -0.04 1.68 1.61 3lazB1 LYS 17 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 3lazB1 LYS 17 HE3 0.03 0.25 0.01 -0.04 2.99 3.24 3lazB1 VAL 18 H 0.17 0.13 0.16 -0.55 8.24 8.16 3lazB1 VAL 18 HA 0.09 0.11 0.26 -0.75 4.13 3.83 3lazB1 VAL 18 HB 0.36 -0.18 0.22 -0.04 2.12 2.47 3lazB1 VAL 18 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 3lazB1 VAL 18 HG23 0.13 0.04 0.04 -0.04 0.95 1.11 3lazB1 HIS 19 H 0.22 0.01 0.08 -0.55 8.41 8.18 3lazB1 HIS 19 HA 0.05 0.27 0.87 -0.75 4.63 5.07 3lazB1 HIS 19 HB2 0.09 0.06 -0.20 -0.04 3.26 3.18 3lazB1 HIS 19 HB3 0.06 -0.19 -0.04 -0.04 3.20 2.99 3lazB1 HIS 19 HD2 0.04 0.10 -0.12 -0.04 6.97 6.94 3lazB1 HIS 19 HE1 0.01 0.08 -0.00 -0.04 7.75 7.79 3lazB1 ASP 20 H -0.36 0.19 0.12 -0.55 8.40 7.80 3lazB1 ASP 20 HA 0.03 0.16 0.28 -0.75 4.63 4.34 3lazB1 ASP 20 HB2 -0.10 0.02 0.12 -0.04 2.71 2.72 3lazB1 ASP 20 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.65 3lazB1 THR 21 H 0.69 -0.03 -0.32 -0.55 8.28 8.07 3lazB1 THR 21 HA 0.09 0.20 0.49 -0.75 4.39 4.41 3lazB1 THR 21 HB 0.02 0.03 0.04 -0.04 4.32 4.38 3lazB1 THR 21 HG23 0.16 0.00 -0.03 -0.04 1.22 1.31 3lazB1 ASP 22 H 0.13 0.34 -0.45 -0.55 8.40 7.87 3lazB1 ASP 22 HA -0.02 0.02 0.34 -0.75 4.63 4.22 3lazB1 ASP 22 HB2 0.06 0.21 0.18 -0.04 2.71 3.13 3lazB1 ASP 22 HB3 -0.01 0.07 0.25 -0.04 2.70 2.97 3lazB1 ASN 23 H -0.05 0.19 0.30 -0.55 8.53 8.42 3lazB1 ASN 23 HA -0.04 0.25 0.83 -0.75 4.76 5.05 3lazB1 ASN 23 HB2 -0.05 -0.08 0.20 -0.04 2.88 2.92 3lazB1 ASN 23 HB3 -0.03 0.10 0.07 -0.04 2.79 2.88 3lazB1 ASN 23 HD21 -0.06 0.38 0.17 -0.04 7.03 7.48 3lazB1 ASN 23 HD22 -0.03 0.01 0.04 -0.04 7.74 7.71 3lazB1 VAL 24 H -0.07 0.18 0.12 -0.55 8.24 7.92 3lazB1 VAL 24 HA -0.11 0.31 0.97 -0.75 4.13 4.55 3lazB1 VAL 24 HB -0.08 0.03 0.03 -0.04 2.12 2.05 3lazB1 VAL 24 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.59 3lazB1 VAL 24 HG23 -0.13 0.04 -0.06 -0.04 0.95 0.76 3lazB1 ALA 25 H -0.11 0.47 0.30 -0.55 8.40 8.52 3lazB1 ALA 25 HA 0.02 0.08 0.76 -0.75 4.34 4.45 3lazB1 ALA 25 HB3 -0.15 0.01 -0.24 -0.04 1.41 0.99 3lazB1 ILE 26 H 0.11 0.39 0.31 -0.55 8.25 8.51 3lazB1 ILE 26 HA 0.06 0.26 0.57 -0.75 4.18 4.32 3lazB1 ILE 26 HB 0.12 -0.08 0.19 -0.04 1.89 2.08 3lazB1 ILE 26 HG12 0.15 0.09 0.02 -0.04 1.49 1.71 3lazB1 ILE 26 HG13 0.19 -0.11 0.11 -0.04 1.21 1.35 3lazB1 ILE 26 HG23 0.06 0.06 -0.10 -0.04 0.93 0.90 3lazB1 ILE 26 HD13 0.15 -0.01 0.04 -0.04 0.88 1.02 3lazB1 ILE 27 H 0.03 0.61 0.25 -0.55 8.25 8.59 3lazB1 ILE 27 HA -0.04 0.24 1.04 -0.75 4.18 4.66 3lazB1 ILE 27 HB -0.04 -0.01 -0.15 -0.04 1.89 1.65 3lazB1 ILE 27 HG12 0.02 -0.05 -0.17 -0.04 1.49 1.26 3lazB1 ILE 27 HG13 -0.07 0.05 -0.13 -0.04 1.21 1.02 3lazB1 ILE 27 HG23 0.02 0.05 -0.15 -0.04 0.93 0.80 3lazB1 ILE 27 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 3lazB1 VAL 28 H -0.31 0.69 0.39 -0.55 8.24 8.46 3lazB1 VAL 28 HA -0.19 0.01 1.03 -0.75 4.13 4.22 3lazB1 VAL 28 HB -1.83 0.05 0.01 -0.04 2.12 0.31 3lazB1 VAL 28 HG13 -0.11 0.01 -0.04 -0.04 0.97 0.78 3lazB1 VAL 28 HG23 -0.13 0.00 -0.31 -0.04 0.95 0.48 3lazB1 ASN 29 H -0.11 0.25 0.22 -0.55 8.53 8.34 3lazB1 ASN 29 HA -0.05 0.29 0.39 -0.75 4.76 4.63 3lazB1 ASN 29 HB2 -0.02 0.06 -0.33 -0.04 2.88 2.54 3lazB1 ASN 29 HB3 -0.03 -0.12 -0.24 -0.04 2.79 2.35 3lazB1 ASN 29 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 3lazB1 ASN 29 HD22 -0.01 0.36 -0.18 -0.04 7.74 7.87 3lazB1 ASP 30 H 0.02 0.15 0.06 -0.55 8.40 8.08 3lazB1 ASP 30 HA 0.02 0.17 0.66 -0.75 4.63 4.72 3lazB1 ASP 30 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 3lazB1 ASP 30 HB3 0.04 0.05 0.10 -0.04 2.70 2.85 3lazB1 ASN 31 H -0.01 0.05 -0.11 -0.55 8.53 7.91 3lazB1 ASN 31 HA -0.03 0.23 0.86 -0.75 4.76 5.07 3lazB1 ASN 31 HB2 -0.03 0.01 0.13 -0.04 2.88 2.95 3lazB1 ASN 31 HB3 -0.03 0.02 0.16 -0.04 2.79 2.90 3lazB1 ASN 31 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 3lazB1 ASN 31 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 3lazB1 GLY 32 H -0.04 0.11 -0.24 -0.55 8.43 7.71 3lazB1 GLY 32 HA2 -0.07 -0.04 0.35 -0.51 4.01 3.74 3lazB1 GLY 32 HA3 -0.09 0.12 0.29 -0.51 4.01 3.82 3lazB1 LEU 33 H -0.07 0.36 0.12 -0.55 8.37 8.24 3lazB1 LEU 33 HA 0.01 0.09 0.54 -0.75 4.35 4.24 3lazB1 LEU 33 HB2 -0.01 0.20 0.12 -0.04 1.64 1.90 3lazB1 LEU 33 HB3 0.08 0.06 -0.10 -0.04 1.64 1.64 3lazB1 LEU 33 HG -0.00 -0.14 -0.47 -0.04 1.64 0.99 3lazB1 LEU 33 HD13 -0.04 -0.02 -0.38 -0.04 0.93 0.46 3lazB1 LEU 33 HD23 0.14 0.04 -0.19 -0.04 0.89 0.84 3lazB1 LYS 34 H 0.03 0.16 0.17 -0.55 8.42 8.23 3lazB1 LYS 34 HA 0.21 0.04 0.63 -0.75 4.32 4.46 3lazB1 LYS 34 HB2 0.07 0.15 -0.07 -0.04 1.87 1.98 3lazB1 LYS 34 HB3 0.03 -0.01 0.04 -0.04 1.79 1.81 3lazB1 LYS 34 HG2 -0.05 0.09 -0.03 -0.04 1.46 1.42 3lazB1 LYS 34 HG3 0.00 -0.07 0.14 -0.04 1.46 1.49 3lazB1 LYS 34 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 3lazB1 LYS 34 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.61 3lazB1 LYS 34 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 3lazB1 LYS 34 HE3 -0.03 0.05 0.02 -0.04 2.99 2.99 3lazB1 ALA 35 H 0.52 0.03 -0.05 -0.55 8.40 8.35 3lazB1 ALA 35 HA 0.05 0.08 0.08 -0.75 4.34 3.79 3lazB1 ALA 35 HB3 -0.13 -0.01 -0.14 -0.04 1.41 1.09 3lazB1 GLY 36 H 0.04 0.65 0.09 -0.55 8.43 8.68 3lazB1 GLY 36 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 3lazB1 GLY 36 HA3 0.03 0.07 0.56 -0.51 4.01 4.16 3lazB1 THR 37 H 0.06 0.38 -0.22 -0.55 8.28 7.95 3lazB1 THR 37 HA -0.04 0.02 0.45 -0.75 4.39 4.07 3lazB1 THR 37 HB 0.13 -0.07 0.02 -0.04 4.32 4.36 3lazB1 THR 37 HG23 -0.23 -0.00 -0.08 -0.04 1.22 0.87 3lazB1 ARG 38 H -0.16 0.10 0.21 -0.55 8.46 8.05 3lazB1 ARG 38 HA 0.05 0.26 1.06 -0.75 4.34 4.95 3lazB1 ARG 38 HB2 -0.06 -0.09 0.09 -0.04 1.90 1.79 3lazB1 ARG 38 HB3 0.00 0.08 0.02 -0.04 1.80 1.86 3lazB1 ARG 38 HG2 0.02 0.04 -0.15 -0.04 1.67 1.54 3lazB1 ARG 38 HG3 -0.01 0.14 -0.02 -0.04 1.67 1.74 3lazB1 ARG 38 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 3lazB1 ARG 38 HD3 0.02 0.00 -0.05 -0.04 3.22 3.14 3lazB1 PHE 39 H 0.22 0.80 0.25 -0.55 8.34 9.05 3lazB1 PHE 39 HA 0.07 0.13 0.78 -0.75 4.62 4.84 3lazB1 PHE 39 HB2 0.19 0.01 -0.09 -0.04 3.15 3.23 3lazB1 PHE 39 HB3 0.24 0.01 0.06 -0.04 3.06 3.33 3lazB1 PHE 39 HD2 0.07 0.04 -0.20 -0.04 7.28 7.14 3lazB1 PHE 39 HE2 0.08 -0.02 -0.33 -0.04 7.38 7.07 3lazB1 PHE 39 HZ 0.06 -0.07 -0.24 -0.04 7.32 7.03 3lazB1 PRO 40 HA 0.09 0.02 0.37 -0.51 4.44 4.41 3lazB1 PRO 40 HB2 0.12 0.05 -0.01 -0.04 2.28 2.40 3lazB1 PRO 40 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 3lazB1 PRO 40 HG2 0.06 0.05 0.08 -0.04 2.03 2.18 3lazB1 PRO 40 HG3 0.07 0.06 0.08 -0.04 2.03 2.20 3lazB1 PRO 40 HD2 0.29 0.10 0.15 -0.04 3.68 4.18 3lazB1 PRO 40 HD3 0.23 0.15 0.21 -0.04 3.65 4.21 3lazB1 ASP 41 H 0.07 0.12 0.18 -0.55 8.40 8.22 3lazB1 ASP 41 HA 0.05 0.01 0.35 -0.75 4.63 4.30 3lazB1 ASP 41 HB2 0.09 0.19 0.06 -0.04 2.71 3.00 3lazB1 ASP 41 HB3 0.06 0.01 0.19 -0.04 2.70 2.91 3lazB1 GLY 42 H 0.07 0.07 -0.17 -0.55 8.43 7.86 3lazB1 GLY 42 HA2 0.05 -0.01 0.24 -0.51 4.01 3.78 3lazB1 GLY 42 HA3 0.05 0.04 0.31 -0.51 4.01 3.90 3lazB1 LEU 43 H 0.12 0.32 -0.58 -0.55 8.37 7.68 3lazB1 LEU 43 HA 0.08 0.03 0.38 -0.75 4.35 4.08 3lazB1 LEU 43 HB2 0.09 0.09 -0.00 -0.04 1.64 1.78 3lazB1 LEU 43 HB3 0.24 -0.03 -0.07 -0.04 1.64 1.74 3lazB1 LEU 43 HG 0.18 -0.04 -0.41 -0.04 1.64 1.34 3lazB1 LEU 43 HD13 0.00 0.02 -0.09 -0.04 0.93 0.82 3lazB1 LEU 43 HD23 -0.09 -0.03 -0.16 -0.04 0.89 0.58 3lazB1 GLU 44 H 0.09 0.24 0.08 -0.55 8.60 8.45 3lazB1 GLU 44 HA 0.15 0.20 0.74 -0.75 4.29 4.62 3lazB1 GLU 44 HB2 0.06 0.02 -0.21 -0.04 2.09 1.92 3lazB1 GLU 44 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.96 3lazB1 GLU 44 HG2 0.05 0.13 -0.32 -0.04 2.34 2.16 3lazB1 GLU 44 HG3 0.05 0.09 -0.31 -0.04 2.34 2.14 3lazB1 LEU 45 H 0.17 0.68 0.13 -0.55 8.37 8.80 3lazB1 LEU 45 HA 0.10 0.15 0.55 -0.75 4.35 4.39 3lazB1 LEU 45 HB2 0.14 0.03 0.17 -0.04 1.64 1.94 3lazB1 LEU 45 HB3 0.09 -0.05 -0.05 -0.04 1.64 1.59 3lazB1 LEU 45 HG 0.11 0.10 -0.08 -0.04 1.64 1.74 3lazB1 LEU 45 HD13 0.19 -0.00 -0.14 -0.04 0.93 0.93 3lazB1 LEU 45 HD23 0.18 -0.02 -0.23 -0.04 0.89 0.78 3lazB1 ILE 46 H 0.05 0.58 0.30 -0.55 8.25 8.63 3lazB1 ILE 46 HA 0.02 0.17 0.99 -0.75 4.18 4.60 3lazB1 ILE 46 HB 0.01 -0.07 0.16 -0.04 1.89 1.95 3lazB1 ILE 46 HG12 0.03 0.17 -0.23 -0.04 1.49 1.42 3lazB1 ILE 46 HG13 0.02 -0.07 -0.27 -0.04 1.21 0.86 3lazB1 ILE 46 HG23 0.02 0.05 -0.03 -0.04 0.93 0.93 3lazB1 ILE 46 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 3lazB1 GLU 47 H 0.03 0.35 0.06 -0.55 8.60 8.50 3lazB1 GLU 47 HA -0.15 0.05 0.51 -0.75 4.29 3.95 3lazB1 GLU 47 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.17 3lazB1 GLU 47 HB3 -0.01 0.12 0.01 -0.04 1.99 2.07 3lazB1 GLU 47 HG2 0.06 -0.05 -0.03 -0.04 2.34 2.28 3lazB1 GLU 47 HG3 0.10 0.20 -0.20 -0.04 2.34 2.41 3lazB1 HIS 48 H -0.38 0.10 0.16 -0.55 8.41 7.75 3lazB1 HIS 48 HA -0.02 0.18 0.61 -0.75 4.63 4.64 3lazB1 HIS 48 HB2 -0.08 -0.02 0.05 -0.04 3.26 3.18 3lazB1 HIS 48 HB3 -0.09 0.08 0.05 -0.04 3.20 3.20 3lazB1 HIS 48 HD2 -0.03 0.02 0.03 -0.04 6.97 6.95 3lazB1 HIS 48 HE1 -0.01 0.09 0.04 -0.04 7.75 7.82 3lazB1 ILE 49 H 0.00 0.58 0.24 -0.55 8.25 8.52 3lazB1 ILE 49 HA -0.29 0.18 0.76 -0.75 4.18 4.07 3lazB1 ILE 49 HB -0.01 -0.08 -0.05 -0.04 1.89 1.71 3lazB1 ILE 49 HG12 0.14 0.06 -0.24 -0.04 1.49 1.41 3lazB1 ILE 49 HG13 0.08 0.10 -0.42 -0.04 1.21 0.92 3lazB1 ILE 49 HG23 -0.04 0.04 -0.23 -0.04 0.93 0.66 3lazB1 ILE 49 HD13 0.13 0.01 -0.36 -0.04 0.88 0.62 3lazB1 PRO 50 HA -0.33 -0.02 0.43 -0.51 4.44 4.02 3lazB1 PRO 50 HB2 -1.47 0.07 -0.01 -0.04 2.28 0.83 3lazB1 PRO 50 HB3 -0.65 0.04 0.08 -0.04 2.02 1.45 3lazB1 PRO 50 HG2 -1.79 0.05 0.05 -0.04 2.03 0.29 3lazB1 PRO 50 HG3 -0.93 0.05 0.02 -0.04 2.03 1.13 3lazB1 PRO 50 HD2 -1.67 0.08 0.14 -0.04 3.68 2.19 3lazB1 PRO 50 HD3 -1.14 0.20 0.12 -0.04 3.65 2.78 3lazB1 GLN 51 H -0.13 0.07 0.20 -0.55 8.47 8.06 3lazB1 GLN 51 HA -0.04 -0.01 0.50 -0.75 4.36 4.06 3lazB1 GLN 51 HB2 -0.05 -0.06 0.18 -0.04 2.15 2.19 3lazB1 GLN 51 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 3lazB1 GLN 51 HG2 -0.00 0.03 0.01 -0.04 2.40 2.39 3lazB1 GLN 51 HG3 0.00 0.09 -0.15 -0.04 2.39 2.29 3lazB1 GLN 51 HE21 -0.02 0.42 0.01 -0.04 6.97 7.34 3lazB1 GLN 51 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 3lazB1 GLY 52 H -0.00 0.48 0.43 -0.55 8.43 8.79 3lazB1 GLY 52 HA2 0.02 0.02 0.42 -0.51 4.01 3.96 3lazB1 GLY 52 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 3lazB1 HIS 53 H 0.20 0.39 -0.37 -0.55 8.41 8.08 3lazB1 HIS 53 HA 0.12 0.12 0.71 -0.75 4.63 4.83 3lazB1 HIS 53 HB2 -0.12 0.18 0.03 -0.04 3.26 3.32 3lazB1 HIS 53 HB3 0.43 -0.11 0.16 -0.04 3.20 3.63 3lazB1 HIS 53 HD2 0.60 -0.04 0.03 -0.04 6.97 7.52 3lazB1 HIS 53 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.62 3lazB1 LYS 54 H 0.40 0.15 0.18 -0.55 8.42 8.60 3lazB1 LYS 54 HA 0.08 0.36 0.91 -0.75 4.32 4.92 3lazB1 LYS 54 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 3lazB1 LYS 54 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 3lazB1 LYS 54 HG2 0.06 -0.05 -0.03 -0.04 1.46 1.40 3lazB1 LYS 54 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.39 3lazB1 LYS 54 HD2 -0.11 -0.07 -0.14 -0.04 1.69 1.33 3lazB1 LYS 54 HD3 0.02 0.06 -0.34 -0.04 1.68 1.37 3lazB1 LYS 54 HE2 0.02 -0.07 -0.07 -0.04 2.99 2.83 3lazB1 LYS 54 HE3 0.07 0.09 -0.10 -0.04 2.99 3.02 3lazB1 VAL 55 H -0.01 0.55 0.34 -0.55 8.24 8.57 3lazB1 VAL 55 HA 0.08 0.33 0.97 -0.75 4.13 4.75 3lazB1 VAL 55 HB -0.00 -0.02 -0.14 -0.04 2.12 1.92 3lazB1 VAL 55 HG13 -0.23 0.02 -0.17 -0.04 0.97 0.55 3lazB1 VAL 55 HG23 -0.04 0.05 -0.24 -0.04 0.95 0.68 3lazB1 ALA 56 H -0.01 0.56 0.21 -0.55 8.40 8.61 3lazB1 ALA 56 HA -0.07 0.14 0.82 -0.75 4.34 4.47 3lazB1 ALA 56 HB3 -0.04 0.03 0.10 -0.04 1.41 1.45 3lazB1 LEU 57 H -0.11 0.73 0.28 -0.55 8.37 8.73 3lazB1 LEU 57 HA -0.18 0.05 0.44 -0.75 4.35 3.90 3lazB1 LEU 57 HB2 -0.10 0.03 -0.09 -0.04 1.64 1.43 3lazB1 LEU 57 HB3 -0.12 0.00 -0.03 -0.04 1.64 1.45 3lazB1 LEU 57 HG -0.25 -0.05 -0.39 -0.04 1.64 0.90 3lazB1 LEU 57 HD13 -0.12 0.00 -0.27 -0.04 0.93 0.50 3lazB1 LEU 57 HD23 -0.82 -0.01 -0.20 -0.04 0.89 -0.18 3lazB1 LEU 58 H -0.05 0.21 -0.07 -0.55 8.37 7.91 3lazB1 LEU 58 HA -0.02 0.18 0.85 -0.75 4.35 4.61 3lazB1 LEU 58 HB2 -0.03 -0.01 -0.07 -0.04 1.64 1.50 3lazB1 LEU 58 HB3 -0.01 0.05 0.06 -0.04 1.64 1.69 3lazB1 LEU 58 HG -0.03 -0.08 -0.30 -0.04 1.64 1.19 3lazB1 LEU 58 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 3lazB1 LEU 58 HD23 -0.00 0.06 0.01 -0.04 0.89 0.92 3lazB1 ASP 59 H -0.01 0.14 0.14 -0.55 8.40 8.13 3lazB1 ASP 59 HA -0.01 0.12 0.76 -0.75 4.63 4.75 3lazB1 ASP 59 HB2 -0.00 0.00 0.17 -0.04 2.71 2.84 3lazB1 ASP 59 HB3 -0.00 0.03 -0.03 -0.04 2.70 2.65 3lazB1 ILE 60 H -0.02 0.82 0.30 -0.55 8.25 8.81 3lazB1 ILE 60 HA -0.01 0.19 0.88 -0.75 4.18 4.48 3lazB1 ILE 60 HB -0.03 -0.08 0.18 -0.04 1.89 1.92 3lazB1 ILE 60 HG12 -0.03 0.02 -0.13 -0.04 1.49 1.30 3lazB1 ILE 60 HG13 -0.03 0.18 -0.16 -0.04 1.21 1.15 3lazB1 ILE 60 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.74 3lazB1 ILE 60 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 3lazB1 PRO 61 HA -0.00 0.01 0.41 -0.51 4.44 4.35 3lazB1 PRO 61 HB2 0.00 0.14 0.01 -0.04 2.28 2.40 3lazB1 PRO 61 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 3lazB1 PRO 61 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 3lazB1 PRO 61 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 3lazB1 PRO 61 HD2 0.00 0.05 0.20 -0.04 3.68 3.90 3lazB1 PRO 61 HD3 -0.00 0.24 0.17 -0.04 3.65 4.02 3lazB1 ALA 62 H -0.00 0.04 0.12 -0.55 8.40 8.01 3lazB1 ALA 62 HA -0.00 0.12 0.01 -0.75 4.34 3.72 3lazB1 ALA 62 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 3lazB1 ASN 63 H 0.02 0.80 0.13 -0.55 8.53 8.93 3lazB1 ASN 63 HA 0.05 0.03 0.21 -0.75 4.76 4.29 3lazB1 ASN 63 HB2 -0.02 0.16 -0.00 -0.04 2.88 2.98 3lazB1 ASN 63 HB3 -0.07 -0.06 0.11 -0.04 2.79 2.73 3lazB1 ASN 63 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 3lazB1 ASN 63 HD22 -0.02 0.04 -0.24 -0.04 7.74 7.48 3lazB1 GLY 64 H 0.04 0.52 -0.47 -0.55 8.43 7.97 3lazB1 GLY 64 HA2 0.09 0.04 0.54 -0.51 4.01 4.17 3lazB1 GLY 64 HA3 0.04 0.06 0.24 -0.51 4.01 3.84 3lazB1 GLU 65 H 0.06 0.08 0.16 -0.55 8.60 8.36 3lazB1 GLU 65 HA -0.28 0.21 0.55 -0.75 4.29 4.02 3lazB1 GLU 65 HB2 -0.18 -0.03 -0.05 -0.04 2.09 1.79 3lazB1 GLU 65 HB3 -0.12 0.03 0.08 -0.04 1.99 1.94 3lazB1 GLU 65 HG2 0.04 -0.03 0.16 -0.04 2.34 2.47 3lazB1 GLU 65 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 3lazB1 ILE 66 H -0.27 0.72 0.32 -0.55 8.25 8.47 3lazB1 ILE 66 HA -0.11 0.12 0.80 -0.75 4.18 4.24 3lazB1 ILE 66 HB -0.16 0.01 -0.05 -0.04 1.89 1.65 3lazB1 ILE 66 HG12 -0.09 0.01 -0.10 -0.04 1.49 1.27 3lazB1 ILE 66 HG13 -0.08 0.07 -0.30 -0.04 1.21 0.85 3lazB1 ILE 66 HG23 -0.13 -0.02 -0.25 -0.04 0.93 0.49 3lazB1 ILE 66 HD13 -0.09 -0.01 -0.28 -0.04 0.88 0.46 3lazB1 ILE 67 H -0.10 0.17 0.03 -0.55 8.25 7.80 3lazB1 ILE 67 HA -0.14 0.25 0.58 -0.75 4.18 4.12 3lazB1 ILE 67 HB -0.07 -0.07 0.10 -0.04 1.89 1.82 3lazB1 ILE 67 HG12 -0.10 -0.01 -0.30 -0.04 1.49 1.04 3lazB1 ILE 67 HG13 -0.09 -0.01 -0.37 -0.04 1.21 0.70 3lazB1 ILE 67 HG23 -0.10 -0.03 -0.51 -0.04 0.93 0.25 3lazB1 ILE 67 HD13 -0.04 0.03 -0.06 -0.04 0.88 0.76 3lazB1 ARG 68 H -0.16 0.84 0.20 -0.55 8.46 8.77 3lazB1 ARG 68 HA -0.20 0.10 0.93 -0.75 4.34 4.41 3lazB1 ARG 68 HB2 -0.28 0.02 -0.15 -0.04 1.90 1.45 3lazB1 ARG 68 HB3 -0.33 0.11 0.06 -0.04 1.80 1.60 3lazB1 ARG 68 HG2 -1.72 -0.01 -0.21 -0.04 1.67 -0.31 3lazB1 ARG 68 HG3 -0.65 -0.02 -0.02 -0.04 1.67 0.93 3lazB1 ARG 68 HD2 -0.71 0.01 -0.06 -0.04 3.22 2.42 3lazB1 ARG 68 HD3 -0.34 0.03 -0.07 -0.04 3.22 2.79 3lazB1 TYR 69 H -0.01 0.16 0.17 -0.55 8.29 8.05 3lazB1 TYR 69 HA 0.06 -0.03 0.32 -0.75 4.56 4.16 3lazB1 TYR 69 HB2 -0.02 0.16 0.13 -0.04 3.06 3.29 3lazB1 TYR 69 HB3 0.02 0.04 0.17 -0.04 2.98 3.17 3lazB1 TYR 69 HD2 0.01 -0.03 0.04 -0.04 7.15 7.13 3lazB1 TYR 69 HE2 0.01 0.02 0.00 -0.04 6.85 6.84 3lazB1 GLY 70 H -0.06 0.00 -0.58 -0.55 8.43 7.24 3lazB1 GLY 70 HA2 -0.49 -0.06 0.07 -0.51 4.01 3.03 3lazB1 GLY 70 HA3 -0.75 0.13 0.34 -0.51 4.01 3.21 3lazB1 GLU 71 H -0.10 0.60 -0.51 -0.55 8.60 8.05 3lazB1 GLU 71 HA -0.09 0.17 0.89 -0.75 4.29 4.49 3lazB1 GLU 71 HB2 -0.04 0.02 -0.08 -0.04 2.09 1.95 3lazB1 GLU 71 HB3 -0.06 0.10 0.08 -0.04 1.99 2.08 3lazB1 GLU 71 HG2 -0.08 0.01 -0.67 -0.04 2.34 1.55 3lazB1 GLU 71 HG3 -0.05 0.01 -0.10 -0.04 2.34 2.15 3lazB1 VAL 72 H -0.11 0.18 0.05 -0.55 8.24 7.82 3lazB1 VAL 72 HA -0.18 0.23 0.70 -0.75 4.13 4.12 3lazB1 VAL 72 HB -0.21 -0.02 0.01 -0.04 2.12 1.86 3lazB1 VAL 72 HG13 -0.09 0.00 0.08 -0.04 0.97 0.92 3lazB1 VAL 72 HG23 -0.37 0.01 -0.04 -0.04 0.95 0.52 3lazB1 ILE 73 H -0.18 0.48 0.39 -0.55 8.25 8.39 3lazB1 ILE 73 HA -0.10 0.10 0.54 -0.75 4.18 3.96 3lazB1 ILE 73 HB -0.10 -0.00 0.06 -0.04 1.89 1.81 3lazB1 ILE 73 HG12 -0.16 0.10 0.05 -0.04 1.49 1.44 3lazB1 ILE 73 HG13 -0.14 0.02 -0.28 -0.04 1.21 0.78 3lazB1 ILE 73 HG23 -0.12 0.04 0.00 -0.04 0.93 0.80 3lazB1 ILE 73 HD13 -0.14 -0.02 -0.11 -0.04 0.88 0.56 3lazB1 GLY 74 H -0.31 0.16 -0.07 -0.55 8.43 7.66 3lazB1 GLY 74 HA2 -0.20 0.00 0.27 -0.51 4.01 3.57 3lazB1 GLY 74 HA3 -0.11 0.15 0.36 -0.51 4.01 3.90 3lazB1 TYR 75 H 0.07 0.53 0.30 -0.55 8.29 8.64 3lazB1 TYR 75 HA -0.04 0.27 0.85 -0.75 4.56 4.89 3lazB1 TYR 75 HB2 -0.03 -0.06 -0.08 -0.04 3.06 2.85 3lazB1 TYR 75 HB3 -0.03 0.05 -0.28 -0.04 2.98 2.67 3lazB1 TYR 75 HD2 -0.03 0.12 -0.26 -0.04 7.15 6.94 3lazB1 TYR 75 HE2 -0.02 -0.04 -0.07 -0.04 6.85 6.68 3lazB1 ALA 76 H 0.05 0.59 0.09 -0.55 8.40 8.58 3lazB1 ALA 76 HA -0.02 0.02 0.40 -0.75 4.34 3.98 3lazB1 ALA 76 HB3 -0.01 0.11 0.01 -0.04 1.41 1.47 3lazB1 VAL 77 H -0.02 0.20 0.22 -0.55 8.24 8.09 3lazB1 VAL 77 HA -0.00 0.04 0.51 -0.75 4.13 3.92 3lazB1 VAL 77 HB -0.03 -0.03 0.09 -0.04 2.12 2.11 3lazB1 VAL 77 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.78 3lazB1 VAL 77 HG23 -0.02 0.03 0.08 -0.04 0.95 1.00 3lazB1 ARG 78 H -0.03 0.17 -0.06 -0.55 8.46 7.99 3lazB1 ARG 78 HA -0.01 0.13 0.67 -0.75 4.34 4.37 3lazB1 ARG 78 HB2 -0.03 0.08 -0.02 -0.04 1.90 1.89 3lazB1 ARG 78 HB3 -0.02 -0.05 0.13 -0.04 1.80 1.83 3lazB1 ARG 78 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.62 3lazB1 ARG 78 HG3 -0.02 -0.08 -0.49 -0.04 1.67 1.04 3lazB1 ARG 78 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 3lazB1 ARG 78 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 3lazB1 ALA 79 H -0.01 0.06 0.11 -0.55 8.40 8.01 3lazB1 ALA 79 HA -0.01 0.14 0.26 -0.75 4.34 3.97 3lazB1 ALA 79 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.40 3lazB1 ILE 80 H -0.02 0.79 0.29 -0.55 8.25 8.76 3lazB1 ILE 80 HA -0.03 0.20 0.93 -0.75 4.18 4.53 3lazB1 ILE 80 HB -0.04 -0.08 0.19 -0.04 1.89 1.92 3lazB1 ILE 80 HG12 -0.06 0.04 -0.12 -0.04 1.49 1.32 3lazB1 ILE 80 HG13 -0.04 0.11 -0.10 -0.04 1.21 1.14 3lazB1 ILE 80 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 3lazB1 ILE 80 HD13 -0.08 -0.03 -0.04 -0.04 0.88 0.69 3lazB1 PRO 81 HA -0.01 -0.03 0.47 -0.51 4.44 4.37 3lazB1 PRO 81 HB2 0.00 0.11 -0.08 -0.04 2.28 2.27 3lazB1 PRO 81 HB3 0.00 0.01 0.05 -0.04 2.02 2.05 3lazB1 PRO 81 HG2 -0.00 0.04 0.03 -0.04 2.03 2.06 3lazB1 PRO 81 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.97 3lazB1 PRO 81 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 3lazB1 PRO 81 HD3 -0.02 0.30 0.15 -0.04 3.65 4.04 3lazB1 ARG 82 H -0.00 0.01 0.05 -0.55 8.46 7.97 3lazB1 ARG 82 HA -0.02 0.13 0.15 -0.75 4.34 3.85 3lazB1 ARG 82 HB2 0.00 -0.12 -0.05 -0.04 1.90 1.68 3lazB1 ARG 82 HB3 0.01 0.02 -0.04 -0.04 1.80 1.76 3lazB1 ARG 82 HG2 0.00 0.03 -0.21 -0.04 1.67 1.45 3lazB1 ARG 82 HG3 -0.01 -0.02 -0.58 -0.04 1.67 1.01 3lazB1 ARG 82 HD2 0.01 -0.12 -0.01 -0.04 3.22 3.06 3lazB1 ARG 82 HD3 0.03 -0.00 -0.09 -0.04 3.22 3.11 3lazB1 GLY 83 H -0.02 0.65 0.23 -0.55 8.43 8.75 3lazB1 GLY 83 HA2 0.02 -0.02 0.22 -0.51 4.01 3.72 3lazB1 GLY 83 HA3 0.04 0.24 0.41 -0.51 4.01 4.19 3lazB1 SER 84 H 0.01 0.27 -0.01 -0.55 8.46 8.19 3lazB1 SER 84 HA 0.07 0.06 0.69 -0.75 4.49 4.56 3lazB1 SER 84 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.86 3lazB1 SER 84 HB3 0.02 0.05 0.02 -0.04 3.93 3.97 3lazB1 TRP 85 H 0.25 0.14 0.13 -0.55 7.97 7.94 3lazB1 TRP 85 HA -0.01 0.24 0.74 -0.75 4.62 4.84 3lazB1 TRP 85 HB2 -0.00 0.05 0.14 -0.04 3.23 3.38 3lazB1 TRP 85 HB3 -0.01 -0.03 0.17 -0.04 3.23 3.33 3lazB1 TRP 85 HD1 0.05 0.25 0.09 -0.04 7.22 7.57 3lazB1 TRP 85 HE1 0.25 -0.06 -0.01 -0.04 10.20 10.34 3lazB1 TRP 85 HE3 -0.01 0.03 0.02 -0.04 7.59 7.58 3lazB1 TRP 85 HZ2 0.13 -0.00 0.00 -0.04 7.44 7.52 3lazB1 TRP 85 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.08 3lazB1 TRP 85 HH2 -0.00 0.00 -0.00 -0.04 7.19 7.15 3lazB1 ILE 86 H 0.05 0.70 0.21 -0.55 8.25 8.66 3lazB1 ILE 86 HA -0.30 0.17 0.80 -0.75 4.18 4.09 3lazB1 ILE 86 HB -0.11 -0.08 0.11 -0.04 1.89 1.76 3lazB1 ILE 86 HG12 -0.04 0.06 -0.26 -0.04 1.49 1.20 3lazB1 ILE 86 HG13 -0.06 -0.07 -0.33 -0.04 1.21 0.71 3lazB1 ILE 86 HG23 -0.16 0.00 -0.23 -0.04 0.93 0.50 3lazB1 ILE 86 HD13 -0.09 0.00 -0.13 -0.04 0.88 0.63 3lazB1 ASP 87 H -0.78 0.25 0.05 -0.55 8.40 7.37 3lazB1 ASP 87 HA -0.83 0.06 0.61 -0.75 4.63 3.73 3lazB1 ASP 87 HB2 -1.63 0.04 0.07 -0.04 2.71 1.15 3lazB1 ASP 87 HB3 -0.59 0.03 0.17 -0.04 2.70 2.27 3lazB1 GLU 88 H -0.12 0.14 0.13 -0.55 8.60 8.21 3lazB1 GLU 88 HA -0.12 0.12 0.25 -0.75 4.29 3.77 3lazB1 GLU 88 HB2 -0.03 -0.05 0.16 -0.04 2.09 2.13 3lazB1 GLU 88 HB3 -0.04 0.03 0.20 -0.04 1.99 2.14 3lazB1 GLU 88 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.27 3lazB1 GLU 88 HG3 -0.08 0.07 0.01 -0.04 2.34 2.30 3lazB1 SER 89 H -0.18 0.30 -1.00 -0.55 8.46 7.03 3lazB1 SER 89 HA -0.06 0.23 0.55 -0.75 4.49 4.45 3lazB1 SER 89 HB2 -0.05 -0.00 0.08 -0.04 3.95 3.94 3lazB1 SER 89 HB3 -0.06 -0.05 -0.10 -0.04 3.93 3.67 3lazB1 VAL 91 HA -0.05 -0.03 0.23 -0.75 4.13 3.53 3lazB1 VAL 91 HB -0.08 0.04 -0.16 -0.04 2.12 1.88 3lazB1 VAL 91 HG13 -0.09 -0.00 -0.42 -0.04 0.97 0.42 3lazB1 VAL 91 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.68 3lazB1 VAL 92 H 0.02 0.33 0.27 -0.55 8.24 8.31 3lazB1 VAL 92 HA 0.00 0.25 0.93 -0.75 4.13 4.57 3lazB1 VAL 92 HB 0.02 -0.06 0.10 -0.04 2.12 2.14 3lazB1 VAL 92 HG13 -0.00 0.02 0.00 -0.04 0.97 0.95 3lazB1 VAL 92 HG23 0.06 0.02 -0.01 -0.04 0.95 0.97 3lazB1 LEU 93 H 0.03 0.23 0.06 -0.55 8.37 8.14 3lazB1 LEU 93 HA 0.19 0.19 0.64 -0.75 4.35 4.61 3lazB1 LEU 93 HB2 0.01 0.15 -0.09 -0.04 1.64 1.67 3lazB1 LEU 93 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 3lazB1 LEU 93 HG 0.02 -0.02 -0.03 -0.04 1.64 1.57 3lazB1 LEU 93 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.99 3lazB1 LEU 93 HD23 -0.04 0.07 -0.29 -0.04 0.89 0.58